4,6-dimethyl-2-{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 841309
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(N2CCN(C(=O)c3sc(cc3)C3OCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H24N4O2S/c1-13-12-14(2)21-19(20-13)23-9-7-22(8-10-23)18(24)17-6-5-16(26-17)15-4-3-11-25-15/h5-6,12,15H,3-4,7-11H2,1-2H3
• InChIKey: VVRBQCSZPUWTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-(4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3026826
• LogD (pH = 7.4): 2.4125538
• Log P: 2.4141562
• 摩尔折射率: 102.724 cm^3
• 极化性: 38.30711 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3